7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one

C21H25ClN4O3 — CID 135171381

IUPAC7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIInChI=1S/C21H25ClN4O3/c1-13-19(22)23-18(12-27)24-20(13)26-9-6-15(7-10-26)29-16-4-3-14-5-8-25(2)21(28)17(14)11-16/h3-4,11,15,27H,5-10,12H2,1-2H3
InChIKeyVYZGGDWCGLPFNY-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.61
Rot. Bonds4

About 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one

7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 135171381) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID135171381
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIInChI=1S/C21H25ClN4O3/c1-13-19(22)23-18(12-27)24-20(13)26-9-6-15(7-10-26)29-16-4-3-14-5-8-25(2)21(28)17(14)11-16/h3-4,11,15,27H,5-10,12H2,1-2H3
InChIKeyVYZGGDWCGLPFNY-UHFFFAOYSA-N
XLogP2.61
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one (CID 135171381) is 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)C(=O)N(C)CC3)CC1.
What is the InChIKey of 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is VYZGGDWCGLPFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-13-19(22)23-18(12-27)24-20(13)26-9-6-15(7-10-26)29-16-4-3-14-5-8-25(2)21(28)17(14)11-16/h3-4,11,15,27H,5-10,12H2,1-2H3.
What are the key properties of 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one?
7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 416.91 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 135171381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).